2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile

C12H11FN4O — CID 82206495

IUPAC2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile
SMILESN#CCn1nnc(CO)c1Cc1ccc(F)cc1
InChIInChI=1S/C12H11FN4O/c13-10-3-1-9(2-4-10)7-12-11(8-18)15-16-17(12)6-5-14/h1-4,18H,6-8H2
InChIKeyVAURUXXKHZGFGD-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.02
Rot. Bonds4

About 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile

2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile (PubChem CID 82206495) has the molecular formula C12H11FN4O and a molecular weight of 246.25 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile
PubChem CID82206495
Molecular FormulaC12H11FN4O
Molecular Weight246.25 g/mol
Exact Mass246.09
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile
SMILESN#CCn1nnc(CO)c1Cc1ccc(F)cc1
InChIInChI=1S/C12H11FN4O/c13-10-3-1-9(2-4-10)7-12-11(8-18)15-16-17(12)6-5-14/h1-4,18H,6-8H2
InChIKeyVAURUXXKHZGFGD-UHFFFAOYSA-N
XLogP1.02
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-Benzyl-5-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 138980862
[5-(4-Fluorophenyl)-3-propan-2-yltriazol-4-yl]methanol
CID 19914682
[5-(4-Fluoro-phenyl)-3-trimethylsilanylmethyl-3H-[1,2,3]triazol-4-yl]-methanol
CID 67496703
(4-(2-Fluorophenyl)-1-methyl-1H-1,2,3-triazol-5-yl)methanol
CID 67498210
[5-(4-Fluoro-phenyl)-3-methyl-3H-[1,2,3]triazol-4-yl]-methanol
CID 67498408
[1-(3,5-bis-trifluoromethyl-benzyl)-5-phenyl-1H-[1,2,3]triazol-4-yl]-methanol
CID 86601208
[5-(3,4-Difluorophenyl)-3-methyltriazol-4-yl]methanol
CID 90021444
(4-Fluorophenyl)(1-methyl-1H-1,2,3-triazol-4-yl)methanol
CID 124180140
[3-(1-Cyclohexylpyrrolidin-3-yl)-5-(4-fluorophenyl)triazol-4-yl]methanol
CID 126732906
[5-[2-Fluoro-4-(trifluoromethyl)phenyl]-3-methyltriazol-4-yl]methanol
CID 157046441
[5-(2,4-Difluorophenyl)-3-methyltriazol-4-yl]methanol
CID 157046445
[1-benzyl-5-(difluoromethyl)-1H-1,2,3-triazol-4-yl]methanol
CID 165139847

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile (CID 82206495) is 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile is N#CCn1nnc(CO)c1Cc1ccc(F)cc1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
The InChIKey is VAURUXXKHZGFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O/c13-10-3-1-9(2-4-10)7-12-11(8-18)15-16-17(12)6-5-14/h1-4,18H,6-8H2.
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile has a molecular weight of 246.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile is sourced from PubChem (CID 82206495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).